ChemSpider 2D Image | 3-(4-Fluorophenyl)-2-methyl-8-(2-thienyl)-8,9-dihydropyrazolo[1,5-a]quinazolin-6(7H)-one | C21H16FN3OS

3-(4-Fluorophenyl)-2-methyl-8-(2-thienyl)-8,9-dihydropyrazolo[1,5-a]quinazolin-6(7H)-one

  • Molecular FormulaC21H16FN3OS
  • Average mass377.435 Da
  • Monoisotopic mass377.099823 Da
  • ChemSpider ID12746954

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-(4-Fluorophenyl)-2-methyl-8-(2-thienyl)-8,9-dihydropyrazolo[1,5-a]quinazolin-6(7H)-one [ACD/IUPAC Name]
3-(4-Fluorophényl)-2-méthyl-8-(2-thiényl)-8,9-dihydropyrazolo[1,5-a]quinazolin-6(7H)-one [French] [ACD/IUPAC Name]
3-(4-Fluorphenyl)-2-methyl-8-(2-thienyl)-8,9-dihydropyrazolo[1,5-a]chinazolin-6(7H)-on [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]quinazolin-6(7H)-one, 3-(4-fluorophenyl)-8,9-dihydro-2-methyl-8-(2-thienyl)- [ACD/Index Name]
3-(4-fluorophenyl)-2-methyl-8-(thiophen-2-yl)-8,9-dihydropyrazolo[1,5-a]quinazolin-6(7H)-one
3-(4-fluorophenyl)-2-methyl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
3-(4-Fluoro-phenyl)-2-methyl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
896666-43-6 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.734
    Molar Refractivity: 105.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 681.59
    ACD/KOC (pH 5.5): 3713.97
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 681.59
    ACD/KOC (pH 7.4): 3713.98
    Polar Surface Area: 76 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 54.8±7.0 dyne/cm
    Molar Volume: 262.0±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-011  (Modified Grain method)
    Subcooled liquid VP: 4.43E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1238
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2563 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.203E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -11.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0713
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7111  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0888  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2141
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0142
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.91E-007 Pa (4.43E-009 mm Hg)
  Log Koa (Koawin est  ): 17.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08 
       Octanol/air (Koa) model:  2.61E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.1551 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.308 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.623E+004
      Log Koc:  4.419 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.546 (BCF = 351.9)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.425E+010  hours   (1.011E+009 days)
    Half-Life from Model Lake : 2.646E+011  hours   (1.102E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.85e-005       2.62         1000       
   Water     2.33            4.32e+003    1000       
   Soil      75.6            8.64e+003    1000       
   Sediment  22              3.89e+004    0          
     Persistence Time: 1.04e+004 hr

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